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Generalized Polansky Index as an Aromaticity Measure in Polycyclic Aromatic Hydrocarbons

Patrick Bultinck
Robert Ponec
Ana Gallegos
Stijn Fias
Sofie Van Damme
Ramon Carbó-Dorcaa


Puni tekst: engleski pdf 156 Kb

str. 363-371

preuzimanja: 1.041

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Sažetak

In this work, the ideas of molecular quantum similarity are used to generalize the Polansky similarity index. The newly developed index gauges the aromaticity of individual benzenoid rings in polyaromatic hydrocarbons by its similarity to benzene beyond the scope of simple Hückel theory on which it was originally based. The reported generalization allows the new index to be calculated at a realistic contemporary ab initio level of theory, opening the possibility of its use as a new measure of aromaticity. As will be shown, the new index correlates very well not only with the original Polansky index but also with the Generalized Population Analysis based multicenter index.

Ključne riječi

Polansky; NOEL; quantum similarity; aromaticity

Hrčak ID:

5628

URI

https://hrcak.srce.hr/5628

Datum izdavanja:

12.11.2006.

Posjeta: 1.658 *